2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

C26H19ClN6O2 — CID 134137657

IUPAC2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCc1cccc(Cl)c1N1C(=O)c2ccccc2C1(O)c1ccc2nc(Nc3cnccn3)[nH]c2c1
InChIInChI=1S/C26H19ClN6O2/c1-15-5-4-8-19(27)23(15)33-24(34)17-6-2-3-7-18(17)26(33,35)16-9-10-20-21(13-16)31-25(30-20)32-22-14-28-11-12-29-22/h2-14,35H,1H3,(H2,29,30,31,32)
InChIKeyHYVXATOYKLRYLO-UHFFFAOYSA-N
MW482.93 g/mol
LogP4.91
Rot. Bonds4

About 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 134137657) has the molecular formula C26H19ClN6O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID134137657
Molecular FormulaC26H19ClN6O2
Molecular Weight482.93 g/mol
Exact Mass482.13
IUPAC Name2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCc1cccc(Cl)c1N1C(=O)c2ccccc2C1(O)c1ccc2nc(Nc3cnccn3)[nH]c2c1
InChIInChI=1S/C26H19ClN6O2/c1-15-5-4-8-19(27)23(15)33-24(34)17-6-2-3-7-18(17)26(33,35)16-9-10-20-21(13-16)31-25(30-20)32-22-14-28-11-12-29-22/h2-14,35H,1H3,(H2,29,30,31,32)
InChIKeyHYVXATOYKLRYLO-UHFFFAOYSA-N
XLogP4.91
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (CID 134137657) is 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is Cc1cccc(Cl)c1N1C(=O)c2ccccc2C1(O)c1ccc2nc(Nc3cnccn3)[nH]c2c1.
What is the InChIKey of 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is HYVXATOYKLRYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6O2/c1-15-5-4-8-19(27)23(15)33-24(34)17-6-2-3-7-18(17)26(33,35)16-9-10-20-21(13-16)31-25(30-20)32-22-14-28-11-12-29-22/h2-14,35H,1H3,(H2,29,30,31,32).
What are the key properties of 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 482.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 134137657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).